methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate

C6H6F3N3O2 — CID 58189158

IUPACmethyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H6F3N3O2/c1-14-4(13)2-3-10-5(12-11-3)6(7,8)9/h2H2,1H3,(H,10,11,12)
InChIKeyKHVNYGOKBBTWRI-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.54
Rot. Bonds2

About methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate

methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 58189158) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID58189158
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Namemethyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCOC(=O)Cc1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C6H6F3N3O2/c1-14-4(13)2-3-10-5(12-11-3)6(7,8)9/h2H2,1H3,(H,10,11,12)
InChIKeyKHVNYGOKBBTWRI-UHFFFAOYSA-N
XLogP0.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate (CID 58189158) is methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate is COC(=O)Cc1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is KHVNYGOKBBTWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-14-4(13)2-3-10-5(12-11-3)6(7,8)9/h2H2,1H3,(H,10,11,12).
What are the key properties of methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate?
methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 209.13 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 58189158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).